STRUCTURAL AND ELECTRICAL STUDY OF 4-CHLOROPHENYL-N-4- FLUOROPHENYL-ANILINE.

Abstract

Computational calculation of aniline is a broad spectrum. In this current study structural information of C18H12NFCl2 and electrical properties are estimated through computational methods. Quantum calculations reveal that the 120.6 electron volt (eV) first energy gap and 168.1 eV second energy band gap. Carbon and Hydrogen NMR prediction and Infar Red (IR) spectrogram
provided the information about suture which is tabulated. The calculated ionization energy 142.16 , electron affinity 21.47 hardness 60.34, chemical potential -81.82 and Electronegativity 81.81, softness 0.016, electrophilicity index 55.46. Large energy gap shows high hardness and become less polarizable because of its hardness. The mixture of suitable ground and excited state wave functions is an outcome of polarizability. The title molecule is identifying as poor electrical conductor.